[gmx-users] restarting MD after error in the middle of trajectory

didymos tomek.wlodarski at gmail.com
Tue Jan 7 17:35:14 CET 2014


I have strange situation.
I am running MD with 4 replicas and when I recently checked the trajectory
with gmxcheck in one replica I got this error:

Fatal error:
Magic Number Error in XTC file (read 0, should be 1995)

It is arround 50ns of the simulation, and right now I have 120ns.
I would like to restart my simulation from the part before 50ns but I am not
sure how to do this because my cpt file are written after 120ns...
Can I generate new cpt file based on the part of the simulation before 50ns?
Thanks for any suggestions.


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